MMsINC Database Search


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MMsINC code: MMs01995199

Type: Ionized
Formula: C₂₆H₃₁N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1ccc(OC)c(C)c1C

InChI:

InChI=1/C26H30N2O3S/c1-20-21(2)25(15-14-24(20)31-3)32(29,30)28-18-16-27(17-19-28)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,26H,16-19H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.006 kcal/mol

Physical Properties
Molecular Weight: 451.611 g/mol	logS: -5.2279	SlogP: 3.08634	Reactive groups: 0

Topological Properties
Globularity: 0.112606	Sterimol/B1: 2.2432	Sterimol/B2: 4.27722	Sterimol/B3: 7.1003
Sterimol/B4: 7.74284	Sterimol/L: 18.8773

Surface and Volume Properties
Accessible surface: 741.55	Positive charged surface: 485.249	Negative charged surface: 256.301	Volume: 451.5
Hydrophobic surface: 680.009	Hydrophilic surface: 61.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01995198
IFLAB-ZINC02696988